1-[6-(1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea

C20H18N6O3 — CID 11349808

IUPAC1-[6-(1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc4c(c3)OCO4)cc2[nH]1
InChIInChI=1S/C20H18N6O3/c1-2-21-20(27)25-19-23-14-8-13(12-4-5-16-17(10-12)29-11-28-16)9-15(18(14)24-19)26-7-3-6-22-26/h3-10H,2,11H2,1H3,(H3,21,23,24,25,27)
InChIKeyLDQKDCFQGZNPHV-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.29
Rot. Bonds4

About 1-[6-(1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea

1-[6-(1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea (PubChem CID 11349808) has the molecular formula C20H18N6O3 and a molecular weight of 390.40 g/mol. Its IUPAC name is 1-[6-(1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[6-(1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea
PubChem CID11349808
Molecular FormulaC20H18N6O3
Molecular Weight390.40 g/mol
Exact Mass390.14
IUPAC Name1-[6-(1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc4c(c3)OCO4)cc2[nH]1
InChIInChI=1S/C20H18N6O3/c1-2-21-20(27)25-19-23-14-8-13(12-4-5-16-17(10-12)29-11-28-16)9-15(18(14)24-19)26-7-3-6-22-26/h3-10H,2,11H2,1H3,(H3,21,23,24,25,27)
InChIKeyLDQKDCFQGZNPHV-UHFFFAOYSA-N
XLogP3.29
TPSA106.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea?
The IUPAC name of 1-[6-(1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea (CID 11349808) is 1-[6-(1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[6-(1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea?
The canonical SMILES for 1-[6-(1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea is CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc4c(c3)OCO4)cc2[nH]1.
What is the InChIKey of 1-[6-(1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea?
The InChIKey is LDQKDCFQGZNPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3/c1-2-21-20(27)25-19-23-14-8-13(12-4-5-16-17(10-12)29-11-28-16)9-15(18(14)24-19)26-7-3-6-22-26/h3-10H,2,11H2,1H3,(H3,21,23,24,25,27).
What are the key properties of 1-[6-(1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea?
1-[6-(1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea has a molecular weight of 390.40 g/mol, XLogP of 3.29, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea is sourced from PubChem (CID 11349808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).